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BDBM50361360

E3L054028
Internal ID: BDB054028
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB054028/BDB054028.sdf
Basic Properties
Compound ID
E3L054028
Internal ID
BDB054028
Molecular formula
C23H33Cl2N3O4S
Molecular weight
518.507000
Exact mass
517.156883
XLogP
5.3760
TPSA
90.2900
HBA / HBD
5 / 1
Rotatable bonds
15
Heavy atoms / rings
33 / 2
Activity summary
EC50 unknown 67.00000000 nM
1 activity record(s) imported
InChIKey
QPVACQFVYUNONW-UHFFFAOYSA-N
SMILES
CCCCCS(=O)(=O)NC(=O)CCCc1cc(OCCCC)nn1Cc1ccc(Cl)cc1Cl
Aliases
BDBM50361360 (preferred) 4-[3-butoxy-1-(2,4-dichlorobenzyl)-1H-pyrazol-5-yl]-N-(pentylsulfonyl)butanamide (source_name) BDBM50361360 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50361360 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50361360 Open - 10.1016/j.bmc.2011.12.008 PMID: 22209730
PubChem CID57403763 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCS(=O)(=O)NC(=O)CCCc1cc(OCCCC)nn1Cc1ccc(Cl)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054028/BDB054028.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054028/BDB054028.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054028/BDB054028.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054028/BDB054028.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054028/BDB054028.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50361360 EC50 67 nM High DOI: 10.1016/j.bmc.2011.12.008
PMID: 22209730 		1